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PEG-in-vacuum

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PEG in vacuum

Description

The system is a small PEG molecule in vacuum (or rather implicit water with dielectric permittivity of 80).

How to

Run gromacs using

gmx grompp -f inputs/nvt.mdp -c peg.gro -p topol.top -o nvt -maxwarn 1
gmx mdrun -v -deffnm nvt

Output

This video has been made with this script.

Contact

Feel free to contact me by email if you have inquiries. You can find contact details on my personal page.